LRPAFORCE: Difference between revisions
No edit summary |
No edit summary |
||
| Line 29: | Line 29: | ||
---- | ---- | ||
[[Category:INCAR]][[Category:GW]][[Category:Molecular | [[Category:INCAR tag]][[Category:GW method]][[Category:Molecular dynamics]][[Category:Ionic minimization]][[Category:Forces]] | ||
Revision as of 09:50, 7 April 2022
LRPAFORCE = .TRUE. | .FALSE.
Default: LRPAFORCE = .FALSE.
Description: LRPAFORCE=.TRUE. calculates forces in the random-phase approximation (RPA).
Available as of VASP.6.1.
This tag can be optionally set in low-scaling RPA calculations or GW calculations. It allows computing the RPA forces on each ion. For instance,
ALGO = RPAR ; LRPAFORCE = .TRUE.
computes the RPA total energy with corresponding forces, while
ALGO = G0W0R ; LRPAFORCE = .TRUE.
determines in addition the quasiparticle energies within the GW approximation.
The LRPAFORCE tag can be used in combination with the standard relaxation options IBRION and NSW.
| Mind: The RPA stress tensor is not available. |
| Warning: Only ISIF=0 is supported. |
| Warning: RPA forces for metals are currently not supported. |
Related tags and articles
NBANDS, ALGO, IBRION, NSW, POTIM, RPA calculations, GW calculations